Physical Chemistry Commons^™

Electrochemical Studies Of Reactions In Small Volumes Less Than 1 Femto Litres., Isaac Agyekum

Electronic Theses and Dissertations

Electrochemical methods have been used to study electron transfer reactions at the interface between an aqueous phase of less than 1 femto liters in volume and a bulk organic phase. The small aqueous phase is formed at the end of a slightly recessed platinum electrode. When a negative potential is applied between the Pt electrode and the aqueous phase, Ru(NH₃)₆³⁺ in the aqueous phase could be reduced to Ru(NH₃)₆²⁺. Because the volume of the aqueous phase is very small, the electrochemically formed Ru(NH₃)₆²⁺ could instantly reach the …

Theoretical Characterization Of Non-Covalent Weakly Bound Clusters Through The Application Of Sophisticated Computational Quantum Chemistry Methodologies And The Development Of Integrated Fragmentation Techniques, Desiree Bates

Electronic Theses and Dissertations

Non-covalent, weakly bound clusters have been and remain of significant interest to many researchers. However, with computational studies, accurate description of these interactions requires sophisticated electronic structure methods employing large basis sets. This methodology becomes extremely computationally demanding as the size of the system increases. This work presents benchmark data and explores methods for obtaining highly accurate ab initio results for larger systems at greatly reduced computational costs. CCSD(T) complete basis set limit interaction energies are presented for a variety of parallel-slipped π...π dimers and low-lying isomers of (h₂o)₆. The calibration of a 2-body:Many-body fragmentation method …

Characterization Of Intermolecular Pi-Type Interactions Using Sophisticated Quantum Mechanical, Electronic Structure Computations, Emily Joy Carrell

Electronic Theses and Dissertations

Much like the instrumentation in an experimental lab, computational chemists use computers to solve the mathematical equations that describe the physics of electrons to understand the chemistry involved. The combination of the two main components of computational chemistry, the basis set and method, determines the ``cost'' (disk, memory, and CPU time) of a computation. A variety of basis sets and methods have been developed in the past century. The focus of this report is to accurately describe non-covalent interactions with the use of various quantum computational techniques. In Chapter 1 a brief discussion on the theory behind computational chemistry is …

Mechanistic Importance Of Redox Potentials And Conformational Flexibility In Electron-Transferring Flavoproteins, Michael Anthony Swanson

Electronic Theses and Dissertations

The mitochondrial matrix flavoproteins electron transfer flavoprotein (ETF) and electron transfer flavoprotein-ubiquinone oxidoreductase (ETF-QO) are responsible for linking fatty acid β-oxidation with the main mitochondrial respiratory chain. Electrons derived from flavoprotein dehydrogenases are transferred sequentially through ETF and ETF-QO to ubiquinone and then into the respiratory chain via complex III. In this study, the effects of changes in ETF-QO redox potentials on its activity and the conformational flexibility of ETF were investigated.

ETF-QO contains one [4Fe-4S]^2+,1+ and one flavin adenine dinucleotide (FAD). In the porcine protein, threonine 367 is hydrogen bonded to N1 and O2 of the flavin ring …

Nanofiltration Membrane Pilot Studies For Disinfection By-Product Control, Eric J. Lynne

Electronic Theses and Dissertations

Watertown, South Dakota currently uses conventional softening to treat ground water to remove hardness, iron and manganese, and natural organic matter. The distribution system has experienced elevated concentrations of disinfection by-products, which will require additional treatment to comply with future limits set by the Stage 2 Disinfectant/Disinfection By-Products Rule. A nanofiltration membrane system has been proposed to remove additional natural organic matter from the softened water. Removing the natural organic material disinfection by-product precursors should reduce the concentration of disinfection by-products. The use of nanofiltration membranes has been previously documented to reject total organic carbon, while allowing desirable levels of …

The Development Of Colloid Chemistry, Oscar A. Bouise

Electronic Theses and Dissertations

At first, it was as a blur, that had shrouded a great mystery for ages and ages, until some seventy odd years ago. Then came Thomas Graham, who could not satisfy himself with merely viewing a blur as a blur. Being a scientist, he applied his mind experimentally, which the keen precision of any of the eminent astronomers using a telescope, and viewed more clearly this mist which hovered above the horizon.